N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide

C20H22F3N5O2 — CID 137456594

IUPACN-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCNC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C20H22F3N5O2/c1-24-19(30)28-10-14-16(11-28)25-26-17(14)18(29)27-8-6-12(7-9-27)13-4-2-3-5-15(13)20(21,22)23/h2-5,12H,6-11H2,1H3,(H,24,30)(H,25,26)
InChIKeyNYRBIFMCZHHGQZ-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.10
Rot. Bonds2

About N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide

N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 137456594) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID137456594
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC NameN-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCNC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C20H22F3N5O2/c1-24-19(30)28-10-14-16(11-28)25-26-17(14)18(29)27-8-6-12(7-9-27)13-4-2-3-5-15(13)20(21,22)23/h2-5,12H,6-11H2,1H3,(H,24,30)(H,25,26)
InChIKeyNYRBIFMCZHHGQZ-UHFFFAOYSA-N
XLogP3.10
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone
CID 86268340
(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86268144
2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one
CID 138678097
(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 159729524
(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen
CID 159508512
5-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-6-one
CID 142498956
(6-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 171613793
(6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86270150
1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 137456363
3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one
CID 86267511
(5-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86270342
3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one
CID 137455812

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide (CID 137456594) is N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide is CNC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.
What is the InChIKey of N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is NYRBIFMCZHHGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-24-19(30)28-10-14-16(11-28)25-26-17(14)18(29)27-8-6-12(7-9-27)13-4-2-3-5-15(13)20(21,22)23/h2-5,12H,6-11H2,1H3,(H,24,30)(H,25,26).
What are the key properties of N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 137456594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).